(2S,3R,4R,5R)-2-methyl-6-[(2-methyl-4-nitrophenyl)amino]oxane-3,4,5-triol

• ChemBase ID: 193700
• Molecular Formular: C13H18N2O6
• Molecular Mass: 298.29182
• Monoisotopic Mass: 298.11648631
• SMILES: C1([C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)Nc1c(cc([N+](=O)[O-])cc1)C
• Canonical SMILES: O[C@H]1C(O[C@H]([C@@H]([C@H]1O)O)C)Nc1ccc(cc1C)[N+](=O)[O-]
• InChI: InChI=1S/C13H18N2O6/c1-6-5-8(15(19)20)3-4-9(6)14-13-12(18)11(17)10(16)7(2)21-13/h3-5,7,10-14,16-18H,1-2H3/t7-,10-,11+,12+,13?/m0/s1
• InChIKey: SMOCAIOGNVIDED-AOJKSORASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4R,5R)-2-methyl-6-[(2-methyl-4-nitrophenyl)amino]oxane-3,4,5-triol
• IUPAC Traditional name: (2S,3R,4R,5R)-2-methyl-6-[(2-methyl-4-nitrophenyl)amino]oxane-3,4,5-triol

Database IDs

• PubChem SID: 164249610
• PubChem CID: 16398167

CALCULATED PROPERTIES

• Acid pKa: 11.20881
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.5323765
• LogD (pH = 7.4): 0.53231305
• Log P: 0.53237736
• Molar Refractivity: 74.7361 cm^3
• Polarizability: 28.125088 Å^3
• Polar Surface Area: 127.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds